methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate

C11H7BrF3NO2 — CID 134646065

IUPACmethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(CBr)cc1C(F)(F)F
InChIInChI=1S/C11H7BrF3NO2/c1-18-10(17)8-2-7(5-16)6(4-12)3-9(8)11(13,14)15/h2-3H,4H2,1H3
InChIKeyPCGSDVXNNZTLTM-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.26
Rot. Bonds2

About methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate

methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate (PubChem CID 134646065) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
PubChem CID134646065
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Namemethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(CBr)cc1C(F)(F)F
InChIInChI=1S/C11H7BrF3NO2/c1-18-10(17)8-2-7(5-16)6(4-12)3-9(8)11(13,14)15/h2-3H,4H2,1H3
InChIKeyPCGSDVXNNZTLTM-UHFFFAOYSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
CID 134645924
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate (CID 134646065) is methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate is COC(=O)c1cc(C#N)c(CBr)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate?
The InChIKey is PCGSDVXNNZTLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c1-18-10(17)8-2-7(5-16)6(4-12)3-9(8)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate?
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate has a molecular weight of 322.08 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).